N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine

C15H28N2S — CID 81498673

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C15H28N2S/c1-15(2,3)14-9-8-13(18-14)12-16-10-6-7-11-17(4)5/h8-9,16H,6-7,10-12H2,1-5H3
InChIKeyONRRXZOWGBDTTP-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.48
Rot. Bonds7

About N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine

N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 81498673) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID81498673
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C15H28N2S/c1-15(2,3)14-9-8-13(18-14)12-16-10-6-7-11-17(4)5/h8-9,16H,6-7,10-12H2,1-5H3
InChIKeyONRRXZOWGBDTTP-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine (CID 81498673) is N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNCc1ccc(C(C)(C)C)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is ONRRXZOWGBDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-15(2,3)14-9-8-13(18-14)12-16-10-6-7-11-17(4)5/h8-9,16H,6-7,10-12H2,1-5H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 268.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 81498673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).